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give atom style variables access to "radius" property. add check for charge.

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This commit is contained in:
Axel Kohlmeyer
2023-04-03 19:08:10 -04:00
parent dfd16c95ff
commit e0f5215414
2 changed files with 15 additions and 7 deletions
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20
src/variable.cpp
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@ -4563,6 +4563,7 @@ int Variable::is_atom_vector(char *word)
if (strcmp(word,"id") == 0) return 1;
if (strcmp(word,"mass") == 0) return 1;
if (strcmp(word,"type") == 0) return 1;
if (strcmp(word,"radius") == 0) return 1;
if (strcmp(word,"mol") == 0) return 1;
if (strcmp(word,"x") == 0) return 1;
if (strcmp(word,"y") == 0) return 1;
@ -4621,7 +4622,7 @@ void Variable::atom_vector(char *word, Tree **tree, Tree **treestack, int &ntree
} else if (strcmp(word,"mol") == 0) {
if (!atom->molecule_flag)
error->one(FLERR,"Variable uses atom property that isn't allocated");
error->one(FLERR,"Variable uses atom property 'mol' that isn't allocated");
if (sizeof(tagint) == sizeof(smallint)) {
newtree->type = INTARRAY;
newtree->iarray = (int *) atom->molecule;
@ -4630,6 +4631,18 @@ void Variable::atom_vector(char *word, Tree **tree, Tree **treestack, int &ntree
newtree->barray = (bigint *) atom->molecule;
}
newtree->nstride = 1;
} else if (strcmp(word,"radius") == 0) {
if (!atom->radius_flag)
error->one(FLERR,"Variable uses atom property 'radius' that isn't allocated");
newtree->array = atom->radius;
newtree->nstride = 1;
} else if (strcmp(word,"q") == 0) {
if (!atom->q_flag)
error->one(FLERR,"Variable uses atom property 'q' that isn't allocated");
newtree->array = atom->q;
newtree->nstride = 1;
}
else if (strcmp(word,"x") == 0) newtree->array = &atom->x[0][0];
@ -4641,11 +4654,6 @@ void Variable::atom_vector(char *word, Tree **tree, Tree **treestack, int &ntree
else if (strcmp(word,"fx") == 0) newtree->array = &atom->f[0][0];
else if (strcmp(word,"fy") == 0) newtree->array = &atom->f[0][1];
else if (strcmp(word,"fz") == 0) newtree->array = &atom->f[0][2];
else if (strcmp(word,"q") == 0) {
newtree->nstride = 1;
newtree->array = atom->q;
}
}
/* ----------------------------------------------------------------------